2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one

C19H11Br4N5OS — CID 4224477

About 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 4224477) has the molecular formula C19H11Br4N5OS and a molecular weight of 677.01 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
• PubChem CID: 4224477
• Molecular Formula: C19H11Br4N5OS
• Molecular Weight: 677.01 g/mol
• Exact Mass: 672.74
• IUPAC Name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1/N=N/c1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/C19H11Br4N5OS/c1-9-16(25-26-17-13(22)6-12(21)7-14(17)23)18(29)28(27-9)19-24-15(8-30-19)10-2-4-11(20)5-3-10/h2-8,27H,1H3/b26-25+
• InChIKey: UEDPTALHRUBTMO-OCEACIFDSA-N
• XLogP: 8.06
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.01
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?

The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one (CID 4224477) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1/N=N/c1c(Br)cc(Br)cc1Br.

What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?

The InChIKey is UEDPTALHRUBTMO-OCEACIFDSA-N. The full InChI is InChI=1S/C19H11Br4N5OS/c1-9-16(25-26-17-13(22)6-12(21)7-14(17)23)18(29)28(27-9)19-24-15(8-30-19)10-2-4-11(20)5-3-10/h2-8,27H,1H3/b26-25+.

What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 677.01 g/mol, XLogP of 8.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 4224477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).